Crystallography Open Database

Information card for entry 1501972

1501971 << 1501972 >> 1501973

Preview

Coordinates	1501972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 Br N O3
Calculated formula	C15 H14 Br N O3
SMILES	Brc1c(OC)c2c(OC)cc(OC)cc2cc1CC#N
Title of publication	Synthetic studies toward A-74528.
Authors of publication	Hager, Anastasia; Mazunin, Dmitry; Mayer, Peter; Trauner, Dirk
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	6
Pages of publication	1386 - 1389
a	7.8896 ± 0.0003 Å
b	9.0992 ± 0.0003 Å
c	9.4428 ± 0.0004 Å
α	88.983 ± 0.003°
β	84.074 ± 0.003°
γ	83.609 ± 0.003°
Cell volume	670.06 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501972.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501972.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501972.cif
35308	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501970, 1501971, 1501972 via cif-deposit CGI script.	1501972.cif